1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

C14H20BrNO2S — CID 106984851

IUPAC1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Br)s1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H20BrNO2S/c1-9(2)14(13(17)18)6-7-16(8-14)10(3)11-4-5-12(15)19-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,18)
InChIKeyFXDZEVAVJLYLOI-UHFFFAOYSA-N
MW346.29 g/mol
LogP4.00
Rot. Bonds4

About 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid

1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106984851) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106984851
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Name1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(Br)s1)N1CCC(C(=O)O)(C(C)C)C1
InChIInChI=1S/C14H20BrNO2S/c1-9(2)14(13(17)18)6-7-16(8-14)10(3)11-4-5-12(15)19-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,18)
InChIKeyFXDZEVAVJLYLOI-UHFFFAOYSA-N
XLogP4.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982946
1-(2-methyl-1-thiophen-2-ylpropyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984782
2-[1-[1-(5-bromothiophen-2-yl)ethyl]piperidin-4-yl]acetic acid
CID 79606534
1-[1-(5-bromothiophen-2-yl)ethyl]-2-propylpyrrolidine-2-carboxylic acid
CID 106979384
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 65064411
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-[(1S)-1-(5-bromothiophen-2-yl)ethyl]piperazine;dihydrochloride
CID 171276089
1-(1-phenylbutan-2-yl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984643
1-[2-(4-bromophenyl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982759
1-[(4-bromo-3-methylphenyl)methyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984789
1-(3-methylthiophene-2-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982644
1-(1-cyclohexylethyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106984811

Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106984851) is 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(c1ccc(Br)s1)N1CCC(C(=O)O)(C(C)C)C1.
What is the InChIKey of 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is FXDZEVAVJLYLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-9(2)14(13(17)18)6-7-16(8-14)10(3)11-4-5-12(15)19-11/h4-5,9-10H,6-8H2,1-3H3,(H,17,18).
What are the key properties of 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 346.29 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromothiophen-2-yl)ethyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106984851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).